methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate

C9H14O5 — CID 16756813

IUPACmethyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](OC)[C@H](O)C1
InChIInChI=1S/C9H14O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyKWRJISMHMCRRKK-BWZBUEFSSA-N
MW202.21 g/mol
LogP-0.77
Rot. Bonds2

About methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate

methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate (PubChem CID 16756813) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
PubChem CID16756813
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](OC)[C@H](O)C1
InChIInChI=1S/C9H14O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyKWRJISMHMCRRKK-BWZBUEFSSA-N
XLogP-0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
CID 76554597
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
CID 70020199
methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 146399097
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate (CID 16756813) is methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](OC)[C@H](O)C1.
What is the InChIKey of methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate?
The InChIKey is KWRJISMHMCRRKK-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H14O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,6-8,10-11H,4H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 16756813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).